[Wien] IFFT parameter in case.in0 for nlvdw calculation

[Laurence Marks]

To quote the user guide:


"Since the total energy changes for vdW-systems are very small, extremely
high precision is necessary. Most likely, one has to increase RKmax and
GMAX (case.in2, as well as the precision in lapw0 (case.in0:
IFFT-parameters to -1 -1 -1 and IFFTfactor to 4 (or even 6))."

Hence there is nothing "wrong" with what you are doing. However, I strongly
doubt that vdW matters for SnS2.

In terms of the error, no clue and I doubt that anyone else has. You must
(really must) do more analysis yourself before posting:
a) Look at the error files.
b) Look at the output files of the relevant command -- carefully.



_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Feb 8, 2020, 07:09 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                    With the value  -1 -1 -1 for IFFT parameter and 6 for
> enhancement factor the following error appears;
>
> STOP  NLVDW END
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
>
> >   stop error
> ERROR status in SnS2_Vopt_accurate_IFFT_vol__-10.00
>
> Looking forward to your reply in this regard.
>
> with regards,
>
>
> On Sat, 8 Feb 2020 at 17:10, shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Wien2k users,
>>
>>                          Is it necessary to reduce the IFFT parameter in
>> case.in0 from 60 60 90 to -1 -1 -1 during nlvdw calculation???...I am a bit
>> confused!
>>
>> Looking forward to your reply eagerly.
>>
>> with regards
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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